REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cg7_1_A DATA FIRST_RESID 62 DATA SEQUENCE AEETcFDKYT GNTYRVGDTY ERPKDSMIWD cTcIGAGRGR IScTIANRcH DATA SEQUENCE EGGQSYKIGD TWRRPHETGG YMLEcVcLGN GKGEWTcKPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.588 177.584 0.007 0.000 1.274 62 A CA 0.000 52.039 52.037 0.003 0.000 0.836 62 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 63 E N 1.308 121.513 120.200 0.009 0.000 2.283 63 E HA 0.446 4.858 4.350 0.103 0.000 0.278 63 E C 0.375 176.986 176.600 0.019 0.000 1.027 63 E CA -0.094 56.315 56.400 0.015 0.000 0.843 63 E CB 0.694 30.405 29.700 0.018 0.000 1.062 63 E HN 0.639 nan 8.360 nan 0.000 0.401 64 E N 1.747 121.962 120.200 0.025 0.000 2.366 64 E HA 0.317 4.729 4.350 0.103 0.000 0.266 64 E C -0.507 176.120 176.600 0.046 0.000 1.051 64 E CA -0.542 55.877 56.400 0.032 0.000 0.884 64 E CB 0.888 30.607 29.700 0.032 0.000 1.006 64 E HN 0.487 nan 8.360 nan 0.000 0.417 65 T N -0.284 114.302 114.554 0.054 0.000 2.888 65 T HA 0.599 5.011 4.350 0.103 0.000 0.288 65 T C -0.492 174.273 174.700 0.108 0.000 1.063 65 T CA -0.921 61.226 62.100 0.078 0.000 1.010 65 T CB 1.092 69.996 68.868 0.060 0.000 1.214 65 T HN 0.630 nan 8.240 nan 0.000 0.533 66 c N 1.314 120.008 118.600 0.156 0.000 2.455 66 c HA 0.747 5.379 4.570 0.103 0.000 0.320 66 c C -0.686 173.554 174.090 0.250 0.000 1.226 66 c CA -0.928 55.515 56.329 0.191 0.000 1.569 66 c CB 0.231 42.858 42.510 0.196 0.000 2.200 66 c HN 0.857 nan 8.230 nan 0.000 0.491 67 F N 3.280 123.280 119.950 0.083 0.000 2.415 67 F HA 0.446 5.033 4.527 0.100 0.000 0.348 67 F C 0.029 175.885 175.800 0.095 0.000 1.119 67 F CA -0.232 57.801 58.000 0.055 0.000 1.069 67 F CB 0.554 39.554 39.000 0.000 0.000 1.124 67 F HN 0.587 nan 8.300 nan 0.000 0.472 68 D N 6.350 126.320 120.400 -0.716 0.000 2.349 68 D HA 0.117 4.818 4.640 0.103 0.000 0.232 68 D C 0.548 176.224 176.300 -1.040 0.000 1.071 68 D CA -0.286 53.391 54.000 -0.540 0.000 0.832 68 D CB 1.417 42.195 40.800 -0.038 0.000 1.086 68 D HN 0.827 nan 8.370 nan 0.000 0.504 69 K N 2.752 122.661 120.400 -0.818 0.000 2.365 69 K HA -0.126 4.256 4.320 0.103 0.000 0.199 69 K C 0.718 177.009 176.600 -0.516 0.000 1.045 69 K CA 0.905 56.810 56.287 -0.636 0.000 0.962 69 K CB -0.006 32.262 32.500 -0.386 0.000 0.759 69 K HN 0.392 nan 8.250 nan 0.000 0.469 70 Y N 2.122 122.331 120.300 -0.151 0.000 2.262 70 Y HA -0.087 4.521 4.550 0.097 0.000 0.295 70 Y C 3.014 178.893 175.900 -0.035 0.000 1.121 70 Y CA 1.372 59.436 58.100 -0.060 0.000 1.144 70 Y CB -0.340 38.097 38.460 -0.038 0.000 1.043 70 Y HN 0.259 nan 8.280 nan 0.000 0.528 71 T N -3.353 111.270 114.554 0.114 0.000 2.985 71 T HA 0.166 4.577 4.350 0.103 0.000 0.266 71 T C 1.915 176.602 174.700 -0.021 0.000 1.076 71 T CA 0.849 62.992 62.100 0.072 0.000 1.135 71 T CB -0.537 68.406 68.868 0.126 0.000 0.890 71 T HN 0.558 nan 8.240 nan 0.000 0.480 72 G N 1.576 110.296 108.800 -0.134 0.000 2.162 72 G HA2 -0.231 3.790 3.960 0.103 0.000 0.260 72 G HA3 -0.231 3.790 3.960 0.103 0.000 0.260 72 G C -0.101 174.795 174.900 -0.008 0.000 0.976 72 G CA 0.072 45.136 45.100 -0.060 0.000 0.655 72 G HN 0.666 nan 8.290 nan 0.000 0.533 73 N N 0.489 119.075 118.700 -0.190 0.000 2.443 73 N HA 0.645 5.447 4.740 0.103 0.000 0.293 73 N C 0.406 175.700 175.510 -0.359 0.000 1.159 73 N CA 0.382 53.257 53.050 -0.291 0.000 0.904 73 N CB 1.408 39.573 38.487 -0.537 0.000 1.214 73 N HN 0.457 nan 8.380 nan 0.000 0.513 74 T N -1.711 112.647 114.554 -0.326 0.000 2.934 74 T HA 0.667 5.079 4.350 0.103 0.000 0.283 74 T C -0.752 173.562 174.700 -0.643 0.000 1.005 74 T CA -0.349 61.606 62.100 -0.241 0.000 1.041 74 T CB 0.548 69.402 68.868 -0.023 0.000 1.042 74 T HN 0.344 nan 8.240 nan 0.000 0.505 75 Y N -0.781 119.481 120.300 -0.063 0.000 2.581 75 Y HA 0.603 5.157 4.550 0.005 0.000 0.345 75 Y C 0.678 176.580 175.900 0.002 0.000 1.036 75 Y CA -1.435 56.628 58.100 -0.062 0.000 1.042 75 Y CB 1.992 40.387 38.460 -0.107 0.000 1.289 75 Y HN 0.548 nan 8.280 nan 0.000 0.471 76 R N 0.264 120.865 120.500 0.169 0.000 2.549 76 R HA 0.565 4.966 4.340 0.103 0.000 0.267 76 R C -1.037 175.338 176.300 0.124 0.000 1.045 76 R CA -1.105 55.063 56.100 0.113 0.000 1.115 76 R CB 1.167 31.511 30.300 0.074 0.000 1.121 76 R HN 0.365 nan 8.270 nan 0.000 0.543 77 V N 2.036 122.004 119.914 0.090 0.000 2.557 77 V HA 0.069 4.250 4.120 0.103 0.000 0.301 77 V C 1.382 177.520 176.094 0.073 0.000 1.026 77 V CA 1.936 64.284 62.300 0.079 0.000 1.137 77 V CB 0.489 32.347 31.823 0.058 0.000 0.917 77 V HN 1.156 nan 8.190 nan 0.000 0.484 78 G N 3.986 112.829 108.800 0.072 0.000 2.217 78 G HA2 -0.196 3.825 3.960 0.103 0.000 0.246 78 G HA3 -0.196 3.825 3.960 0.103 0.000 0.246 78 G C -0.018 174.927 174.900 0.075 0.000 0.990 78 G CA 0.023 45.160 45.100 0.061 0.000 0.627 78 G HN 0.673 nan 8.290 nan 0.000 0.522 79 D N 0.874 121.341 120.400 0.112 0.000 2.423 79 D HA 0.514 5.216 4.640 0.103 0.000 0.238 79 D C 0.432 176.811 176.300 0.131 0.000 1.142 79 D CA 0.997 55.085 54.000 0.146 0.000 0.884 79 D CB 1.191 42.133 40.800 0.237 0.000 1.199 79 D HN 0.096 nan 8.370 nan 0.000 0.438 80 T N 1.046 115.674 114.554 0.124 0.000 2.863 80 T HA 0.651 5.062 4.350 0.103 0.000 0.285 80 T C -1.264 173.516 174.700 0.133 0.000 1.009 80 T CA -0.568 61.563 62.100 0.051 0.000 0.989 80 T CB 0.410 69.288 68.868 0.017 0.000 1.004 80 T HN 0.369 nan 8.240 nan 0.000 0.455 81 Y N 0.102 120.321 120.300 -0.134 0.000 2.702 81 Y HA 0.631 5.249 4.550 0.113 0.000 0.336 81 Y C -1.157 174.698 175.900 -0.075 0.000 1.203 81 Y CA -1.319 56.714 58.100 -0.112 0.000 1.072 81 Y CB 0.782 39.104 38.460 -0.231 0.000 1.327 81 Y HN 0.441 nan 8.280 nan 0.000 0.456 82 E N 2.046 122.295 120.200 0.082 0.000 2.227 82 E HA 0.338 4.750 4.350 0.103 0.000 0.282 82 E C -1.005 175.695 176.600 0.167 0.000 1.015 82 E CA -1.092 55.331 56.400 0.038 0.000 0.823 82 E CB 1.648 31.384 29.700 0.059 0.000 1.081 82 E HN 0.501 nan 8.360 nan 0.000 0.396 83 R N 4.743 125.306 120.500 0.105 0.000 2.272 83 R HA 0.285 4.686 4.340 0.103 0.000 0.323 83 R C -2.638 173.761 176.300 0.166 0.000 1.002 83 R CA -2.058 54.147 56.100 0.175 0.000 0.900 83 R CB 0.665 31.024 30.300 0.099 0.000 1.151 83 R HN 0.207 nan 8.270 nan 0.000 0.507 84 P HA 0.052 nan 4.420 nan 0.000 0.267 84 P C -0.663 176.663 177.300 0.043 0.000 1.209 84 P CA 0.121 63.273 63.100 0.088 0.000 0.763 84 P CB 1.316 33.057 31.700 0.069 0.000 0.816 85 K N 2.804 123.217 120.400 0.022 0.000 2.720 85 K HA 0.069 4.451 4.320 0.103 0.000 0.231 85 K C 0.731 177.320 176.600 -0.019 0.000 1.638 85 K CA -0.292 55.939 56.287 -0.093 0.000 0.935 85 K CB 0.006 32.278 32.500 -0.380 0.000 1.982 85 K HN 0.342 nan 8.250 nan 0.000 0.400 86 D N 0.568 120.976 120.400 0.013 0.000 2.058 86 D HA -0.030 4.672 4.640 0.103 0.000 0.258 86 D C 0.605 176.882 176.300 -0.037 0.000 1.192 86 D CA 0.759 54.747 54.000 -0.020 0.000 0.967 86 D CB 0.400 41.168 40.800 -0.054 0.000 1.217 86 D HN 0.227 nan 8.370 nan 0.000 0.515 87 S N -0.936 114.729 115.700 -0.058 0.000 2.535 87 S HA -0.166 4.365 4.470 0.103 0.000 0.259 87 S C 0.869 175.398 174.600 -0.118 0.000 0.977 87 S CA 0.642 58.793 58.200 -0.082 0.000 0.962 87 S CB -0.331 62.818 63.200 -0.086 0.000 0.742 87 S HN 0.293 nan 8.310 nan 0.000 0.530 88 M N 0.624 120.130 119.600 -0.156 0.000 2.644 88 M HA 0.548 5.089 4.480 0.103 0.000 0.316 88 M C -1.278 174.946 176.300 -0.127 0.000 1.200 88 M CA -0.483 54.611 55.300 -0.345 0.000 0.944 88 M CB 1.475 33.711 32.600 -0.607 0.000 1.691 88 M HN -0.019 nan 8.290 nan 0.000 0.471 89 I N 2.058 122.594 120.570 -0.058 0.000 2.436 89 I HA 0.334 4.566 4.170 0.103 0.000 0.289 89 I C -1.683 174.349 176.117 -0.142 0.000 1.010 89 I CA -0.458 60.834 61.300 -0.012 0.000 1.098 89 I CB 1.421 39.416 38.000 -0.008 0.000 1.266 89 I HN 0.666 nan 8.210 nan 0.000 0.434 90 W N 4.381 125.631 121.300 -0.084 0.000 2.496 90 W HA 0.382 5.100 4.660 0.097 0.000 0.327 90 W C -0.275 176.148 176.519 -0.159 0.000 1.086 90 W CA -0.478 56.799 57.345 -0.114 0.000 1.222 90 W CB 0.824 30.183 29.460 -0.169 0.000 1.304 90 W HN 0.289 nan 8.180 nan 0.000 0.547 91 D N 2.554 122.980 120.400 0.045 0.000 2.347 91 D HA 0.261 4.962 4.640 0.103 0.000 0.235 91 D C -0.493 175.715 176.300 -0.153 0.000 1.149 91 D CA 0.099 54.053 54.000 -0.077 0.000 0.850 91 D CB 0.671 41.439 40.800 -0.053 0.000 1.061 91 D HN 0.160 nan 8.370 nan 0.000 0.487 92 c N 1.620 119.966 118.600 -0.425 0.000 2.454 92 c HA 0.695 5.327 4.570 0.103 0.000 0.336 92 c C 0.457 174.229 174.090 -0.531 0.000 1.189 92 c CA -0.500 55.481 56.329 -0.580 0.000 1.877 92 c CB 1.773 43.671 42.510 -1.020 0.000 2.348 92 c HN 0.491 nan 8.230 nan 0.000 0.508 93 T N 0.739 115.129 114.554 -0.272 0.000 2.921 93 T HA 0.269 4.680 4.350 0.103 0.000 0.297 93 T C -0.606 174.094 174.700 -0.001 0.000 1.013 93 T CA -0.269 61.770 62.100 -0.102 0.000 0.990 93 T CB 1.133 69.970 68.868 -0.051 0.000 1.023 93 T HN 0.874 nan 8.240 nan 0.000 0.447 94 c N 5.369 124.019 118.600 0.083 0.000 2.555 94 c HA 0.457 5.089 4.570 0.103 0.000 0.385 94 c C 1.614 175.750 174.090 0.076 0.000 1.296 94 c CA -0.386 56.011 56.329 0.114 0.000 1.757 94 c CB -2.268 40.347 42.510 0.174 0.000 2.445 94 c HN 0.943 nan 8.230 nan 0.000 0.571 95 I N 4.577 125.183 120.570 0.060 0.000 2.729 95 I HA 0.272 4.504 4.170 0.103 0.000 0.256 95 I C 2.042 178.189 176.117 0.050 0.000 1.115 95 I CA 1.199 62.526 61.300 0.046 0.000 1.446 95 I CB -0.535 37.484 38.000 0.032 0.000 1.176 95 I HN 0.956 nan 8.210 nan 0.000 0.446 96 G N 1.010 109.844 108.800 0.056 0.000 4.257 96 G HA2 -0.300 3.721 3.960 0.103 0.000 0.270 96 G HA3 -0.300 3.721 3.960 0.103 0.000 0.270 96 G C 0.840 175.766 174.900 0.043 0.000 1.717 96 G CA 0.166 45.299 45.100 0.055 0.000 1.170 96 G HN 1.157 nan 8.290 nan 0.000 0.642 97 A N 0.173 123.013 122.820 0.034 0.000 2.822 97 A HA 0.373 4.754 4.320 0.103 0.000 0.287 97 A C 2.305 179.904 177.584 0.025 0.000 1.479 97 A CA 1.683 53.736 52.037 0.027 0.000 0.779 97 A CB -1.664 17.351 19.000 0.024 0.000 1.022 97 A HN 3.132 nan 8.150 nan 0.000 0.532 98 G N -1.839 106.977 108.800 0.027 0.000 2.196 98 G HA2 -0.344 3.677 3.960 0.103 0.000 0.268 98 G HA3 -0.344 3.677 3.960 0.103 0.000 0.268 98 G C 0.511 175.426 174.900 0.025 0.000 0.975 98 G CA 1.204 46.318 45.100 0.023 0.000 0.648 98 G HN 1.462 nan 8.290 nan 0.000 0.538 99 R N -0.833 119.686 120.500 0.032 0.000 2.582 99 R HA 0.425 4.826 4.340 0.103 0.000 0.453 99 R C 1.408 177.738 176.300 0.050 0.000 0.969 99 R CA 0.214 56.335 56.100 0.034 0.000 1.113 99 R CB 0.465 30.781 30.300 0.026 0.000 1.507 99 R HN 1.189 nan 8.270 nan 0.000 0.587 100 G N 2.267 111.104 108.800 0.062 0.000 2.305 100 G HA2 -0.371 3.651 3.960 0.103 0.000 0.287 100 G HA3 -0.371 3.651 3.960 0.103 0.000 0.287 100 G C 0.049 174.999 174.900 0.083 0.000 1.036 100 G CA 0.384 45.537 45.100 0.089 0.000 0.887 100 G HN 0.350 nan 8.290 nan 0.000 0.505 101 R N -0.451 120.086 120.500 0.061 0.000 2.449 101 R HA 0.455 4.856 4.340 0.103 0.000 0.296 101 R C 0.185 176.516 176.300 0.051 0.000 1.047 101 R CA 0.039 56.167 56.100 0.047 0.000 1.018 101 R CB 0.107 30.427 30.300 0.033 0.000 0.962 101 R HN 0.337 nan 8.270 nan 0.000 0.428 102 I N 2.387 122.981 120.570 0.040 0.000 2.509 102 I HA 0.193 4.425 4.170 0.103 0.000 0.293 102 I C -0.445 175.666 176.117 -0.010 0.000 1.020 102 I CA -0.536 60.783 61.300 0.032 0.000 1.088 102 I CB 2.396 40.430 38.000 0.056 0.000 1.267 102 I HN 0.524 nan 8.210 nan 0.000 0.430 103 S N 4.238 119.923 115.700 -0.026 0.000 2.456 103 S HA 0.524 5.056 4.470 0.103 0.000 0.316 103 S C -0.793 173.769 174.600 -0.063 0.000 1.089 103 S CA -0.555 57.624 58.200 -0.035 0.000 1.101 103 S CB 1.036 64.228 63.200 -0.015 0.000 0.995 103 S HN 0.556 nan 8.310 nan 0.000 0.468 104 c N 2.001 120.571 118.600 -0.049 0.000 2.493 104 c HA 0.910 5.542 4.570 0.103 0.000 0.326 104 c C 0.585 174.771 174.090 0.161 0.000 1.200 104 c CA -0.595 55.735 56.329 0.002 0.000 1.739 104 c CB 1.577 44.044 42.510 -0.072 0.000 2.300 104 c HN 0.807 nan 8.230 nan 0.000 0.500 105 T N 1.131 115.815 114.554 0.217 0.000 2.933 105 T HA 0.601 5.013 4.350 0.103 0.000 0.305 105 T C 0.047 174.810 174.700 0.106 0.000 1.092 105 T CA -0.475 61.742 62.100 0.194 0.000 1.008 105 T CB 0.782 69.695 68.868 0.074 0.000 1.102 105 T HN 0.674 nan 8.240 nan 0.000 0.469 106 I N 1.695 122.247 120.570 -0.030 0.000 4.009 106 I HA 0.506 4.738 4.170 0.103 0.000 0.331 106 I C 1.905 177.978 176.117 -0.073 0.000 1.462 106 I CA -0.453 60.731 61.300 -0.192 0.000 1.117 106 I CB 0.016 37.697 38.000 -0.532 0.000 1.091 106 I HN 0.538 nan 8.210 nan 0.000 0.410 107 A N 1.975 124.784 122.820 -0.018 0.000 1.978 107 A HA -0.101 4.281 4.320 0.103 0.000 0.220 107 A C 1.494 179.076 177.584 -0.003 0.000 1.170 107 A CA 1.543 53.580 52.037 -0.001 0.000 0.636 107 A CB -0.492 18.516 19.000 0.014 0.000 0.810 107 A HN 0.579 nan 8.150 nan 0.000 0.448 108 N N -0.042 118.651 118.700 -0.013 0.000 2.458 108 N HA 0.215 5.017 4.740 0.103 0.000 0.274 108 N C -0.480 175.013 175.510 -0.027 0.000 1.242 108 N CA 0.079 53.123 53.050 -0.010 0.000 0.904 108 N CB 0.527 39.011 38.487 -0.005 0.000 1.206 108 N HN 0.446 nan 8.380 nan 0.000 0.510 109 R N -0.611 119.859 120.500 -0.050 0.000 2.837 109 R HA 0.564 4.966 4.340 0.103 0.000 0.271 109 R C -0.927 175.311 176.300 -0.103 0.000 0.993 109 R CA -0.545 55.484 56.100 -0.117 0.000 0.931 109 R CB 1.742 31.901 30.300 -0.234 0.000 1.206 109 R HN 0.026 nan 8.270 nan 0.000 0.474 110 c N 0.593 119.106 118.600 -0.145 0.000 2.391 110 c HA 0.490 5.121 4.570 0.103 0.000 0.339 110 c C -0.550 173.289 174.090 -0.418 0.000 1.205 110 c CA -0.729 55.556 56.329 -0.074 0.000 1.937 110 c CB 0.586 43.177 42.510 0.136 0.000 2.341 110 c HN 0.765 nan 8.230 nan 0.000 0.516 111 H N 0.827 119.856 119.070 -0.069 0.000 2.970 111 H HA 0.545 5.162 4.556 0.101 0.000 0.315 111 H C -0.716 174.508 175.328 -0.173 0.000 0.992 111 H CA 0.092 56.032 56.048 -0.179 0.000 1.363 111 H CB 0.973 30.611 29.762 -0.207 0.000 1.532 111 H HN 0.666 nan 8.280 nan 0.000 0.514 112 E N 1.368 121.436 120.200 -0.220 0.000 2.308 112 E HA 0.467 4.879 4.350 0.103 0.000 0.275 112 E C 0.494 176.878 176.600 -0.360 0.000 0.890 112 E CA -0.041 56.166 56.400 -0.323 0.000 0.754 112 E CB 1.393 30.717 29.700 -0.627 0.000 1.207 112 E HN 0.695 nan 8.360 nan 0.000 0.426 113 G N 2.589 111.242 108.800 -0.245 0.000 2.225 113 G HA2 -0.106 3.916 3.960 0.103 0.000 0.267 113 G HA3 -0.106 3.916 3.960 0.103 0.000 0.267 113 G C 1.004 175.798 174.900 -0.178 0.000 1.024 113 G CA 0.994 45.977 45.100 -0.195 0.000 0.784 113 G HN 1.768 nan 8.290 nan 0.000 0.507 114 G N -2.383 106.321 108.800 -0.161 0.000 2.148 114 G HA2 -0.185 3.837 3.960 0.103 0.000 0.254 114 G HA3 -0.185 3.837 3.960 0.103 0.000 0.254 114 G C 0.257 175.040 174.900 -0.195 0.000 0.981 114 G CA 1.281 46.296 45.100 -0.141 0.000 0.670 114 G HN 1.154 nan 8.290 nan 0.000 0.528 115 Q N -0.321 119.289 119.800 -0.316 0.000 2.297 115 Q HA 0.742 5.143 4.340 0.103 0.000 0.269 115 Q C -0.375 175.222 176.000 -0.671 0.000 1.051 115 Q CA -0.450 55.041 55.803 -0.520 0.000 0.869 115 Q CB 1.844 30.144 28.738 -0.729 0.000 1.346 115 Q HN 0.299 nan 8.270 nan 0.000 0.457 116 S N 0.296 115.512 115.700 -0.807 0.000 2.473 116 S HA 0.712 5.244 4.470 0.103 0.000 0.307 116 S C -1.685 172.313 174.600 -1.004 0.000 1.094 116 S CA -0.349 57.352 58.200 -0.832 0.000 1.070 116 S CB 0.334 63.302 63.200 -0.388 0.000 1.019 116 S HN 0.377 nan 8.310 nan 0.000 0.480 117 Y N 2.404 122.433 120.300 -0.452 0.000 2.391 117 Y HA 0.462 5.074 4.550 0.104 0.000 0.341 117 Y C 0.397 176.182 175.900 -0.191 0.000 0.965 117 Y CA -0.994 56.957 58.100 -0.249 0.000 1.067 117 Y CB 1.426 39.778 38.460 -0.181 0.000 1.199 117 Y HN 0.517 nan 8.280 nan 0.000 0.450 118 K N 2.473 122.902 120.400 0.049 0.000 2.138 118 K HA 0.350 4.732 4.320 0.103 0.000 0.251 118 K C -0.378 176.264 176.600 0.069 0.000 1.015 118 K CA -0.773 55.530 56.287 0.027 0.000 0.917 118 K CB 0.626 33.138 32.500 0.019 0.000 1.021 118 K HN 0.450 nan 8.250 nan 0.000 0.485 119 I N 2.098 122.694 120.570 0.044 0.000 2.741 119 I HA -0.084 4.147 4.170 0.103 0.000 0.288 119 I C 1.507 177.655 176.117 0.052 0.000 1.192 119 I CA 1.204 62.534 61.300 0.051 0.000 1.426 119 I CB -0.723 37.296 38.000 0.032 0.000 1.367 119 I HN 1.045 nan 8.210 nan 0.000 0.563 120 G N 5.134 113.969 108.800 0.058 0.000 2.217 120 G HA2 -0.215 3.807 3.960 0.103 0.000 0.246 120 G HA3 -0.215 3.807 3.960 0.103 0.000 0.246 120 G C 0.181 175.113 174.900 0.053 0.000 0.990 120 G CA -0.183 44.943 45.100 0.043 0.000 0.627 120 G HN 0.539 nan 8.290 nan 0.000 0.522 121 D N 1.626 122.082 120.400 0.093 0.000 2.423 121 D HA 0.490 5.192 4.640 0.103 0.000 0.238 121 D C 1.089 177.443 176.300 0.090 0.000 1.142 121 D CA 1.398 55.476 54.000 0.131 0.000 0.884 121 D CB 1.105 42.057 40.800 0.254 0.000 1.199 121 D HN 0.592 nan 8.370 nan 0.000 0.438 122 T N -1.396 113.205 114.554 0.079 0.000 2.924 122 T HA 0.777 5.189 4.350 0.103 0.000 0.291 122 T C -0.904 173.868 174.700 0.120 0.000 1.045 122 T CA -1.086 61.006 62.100 -0.013 0.000 1.015 122 T CB 1.345 70.171 68.868 -0.070 0.000 1.103 122 T HN 0.597 nan 8.240 nan 0.000 0.496 123 W N -0.039 121.115 121.300 -0.244 0.000 3.075 123 W HA 0.840 5.562 4.660 0.103 0.000 0.334 123 W C -1.531 174.922 176.519 -0.111 0.000 1.243 123 W CA -1.271 55.979 57.345 -0.159 0.000 1.170 123 W CB 1.116 30.453 29.460 -0.206 0.000 1.452 123 W HN 0.622 nan 8.180 nan 0.000 0.572 124 R N 2.038 122.592 120.500 0.091 0.000 2.460 124 R HA 0.701 5.102 4.340 0.103 0.000 0.303 124 R C -0.540 175.812 176.300 0.085 0.000 0.968 124 R CA -0.984 55.114 56.100 -0.004 0.000 0.889 124 R CB 1.429 31.746 30.300 0.028 0.000 1.123 124 R HN 0.700 nan 8.270 nan 0.000 0.455 125 R N 1.283 121.787 120.500 0.006 0.000 2.643 125 R HA 0.588 4.989 4.340 0.103 0.000 0.269 125 R C -2.917 173.386 176.300 0.004 0.000 1.037 125 R CA -2.214 53.917 56.100 0.051 0.000 0.894 125 R CB 1.362 31.729 30.300 0.112 0.000 1.238 125 R HN 0.304 nan 8.270 nan 0.000 0.459 126 P HA -0.018 nan 4.420 nan 0.000 0.269 126 P C -0.817 176.440 177.300 -0.071 0.000 1.209 126 P CA -0.021 63.056 63.100 -0.038 0.000 0.776 126 P CB 0.322 32.000 31.700 -0.037 0.000 0.876 127 H N 1.711 120.607 119.070 -0.290 0.000 2.852 127 H HA -0.054 4.563 4.556 0.102 0.000 0.362 127 H C 1.463 176.651 175.328 -0.234 0.000 1.122 127 H CA 0.605 56.428 56.048 -0.376 0.000 1.419 127 H CB 0.758 29.930 29.762 -0.984 0.000 1.401 127 H HN 0.530 nan 8.280 nan 0.000 0.609 128 E N 0.613 120.346 120.200 -0.779 0.000 2.130 128 E HA -0.259 4.153 4.350 0.103 0.000 0.196 128 E C 1.577 178.015 176.600 -0.270 0.000 0.998 128 E CA 1.873 58.005 56.400 -0.448 0.000 0.806 128 E CB -0.411 29.036 29.700 -0.421 0.000 0.738 128 E HN 0.755 nan 8.360 nan 0.000 0.459 129 T N -3.422 111.000 114.554 -0.220 0.000 3.035 129 T HA 0.194 4.606 4.350 0.103 0.000 0.268 129 T C 1.785 176.477 174.700 -0.014 0.000 1.109 129 T CA 0.543 62.640 62.100 -0.006 0.000 1.119 129 T CB -0.153 68.813 68.868 0.164 0.000 0.900 129 T HN 0.564 nan 8.240 nan 0.000 0.503 130 G N 0.413 109.173 108.800 -0.065 0.000 2.184 130 G HA2 -0.225 3.797 3.960 0.103 0.000 0.264 130 G HA3 -0.225 3.797 3.960 0.103 0.000 0.264 130 G C 1.047 175.938 174.900 -0.016 0.000 0.975 130 G CA 0.137 45.209 45.100 -0.046 0.000 0.642 130 G HN 0.984 nan 8.290 nan 0.000 0.536 131 G N -0.566 108.240 108.800 0.009 0.000 2.572 131 G HA2 0.456 4.478 3.960 0.103 0.000 0.216 131 G HA3 0.456 4.478 3.960 0.103 0.000 0.216 131 G C 0.413 175.441 174.900 0.214 0.000 1.133 131 G CA 1.333 46.507 45.100 0.123 0.000 0.791 131 G HN 1.548 nan 8.290 nan 0.000 0.538 132 Y N -3.698 116.630 120.300 0.046 0.000 2.656 132 Y HA 0.731 5.343 4.550 0.103 0.000 0.334 132 Y C -0.874 175.050 175.900 0.040 0.000 1.179 132 Y CA -2.412 55.698 58.100 0.017 0.000 1.050 132 Y CB 0.996 39.437 38.460 -0.031 0.000 1.308 132 Y HN -0.097 nan 8.280 nan 0.000 0.456 133 M N 2.742 122.447 119.600 0.175 0.000 2.277 133 M HA 0.611 5.153 4.480 0.103 0.000 0.350 133 M C -1.665 174.709 176.300 0.123 0.000 1.180 133 M CA -0.598 54.753 55.300 0.085 0.000 1.103 133 M CB 0.882 33.518 32.600 0.060 0.000 1.577 133 M HN 0.707 nan 8.290 nan 0.000 0.459 134 L N 2.462 123.713 121.223 0.046 0.000 2.334 134 L HA 0.582 4.984 4.340 0.103 0.000 0.272 134 L C -0.334 176.488 176.870 -0.081 0.000 1.020 134 L CA -0.717 54.133 54.840 0.017 0.000 0.812 134 L CB 1.676 43.739 42.059 0.006 0.000 1.264 134 L HN 0.636 nan 8.230 nan 0.000 0.439 135 E N 0.806 120.934 120.200 -0.121 0.000 2.158 135 E HA 0.431 4.842 4.350 0.103 0.000 0.271 135 E C -1.594 174.786 176.600 -0.365 0.000 0.911 135 E CA -0.616 55.645 56.400 -0.231 0.000 0.767 135 E CB 1.503 31.112 29.700 -0.152 0.000 1.120 135 E HN 0.593 nan 8.360 nan 0.000 0.405 136 c N 3.359 121.518 118.600 -0.735 0.000 2.454 136 c HA 0.693 5.324 4.570 0.103 0.000 0.336 136 c C -0.318 173.208 174.090 -0.941 0.000 1.189 136 c CA -0.820 54.914 56.329 -0.990 0.000 1.877 136 c CB 1.080 42.506 42.510 -1.807 0.000 2.348 136 c HN 0.595 nan 8.230 nan 0.000 0.508 137 V N 1.988 121.582 119.914 -0.532 0.000 2.735 137 V HA 0.540 4.722 4.120 0.103 0.000 0.310 137 V C -0.335 175.761 176.094 0.004 0.000 1.061 137 V CA -0.449 61.711 62.300 -0.232 0.000 0.913 137 V CB 1.600 33.358 31.823 -0.109 0.000 1.005 137 V HN 1.132 nan 8.190 nan 0.000 0.428 138 c N 7.330 126.018 118.600 0.147 0.000 2.383 138 c HA 0.398 5.030 4.570 0.103 0.000 0.350 138 c C 1.443 175.618 174.090 0.141 0.000 1.173 138 c CA -0.358 56.117 56.329 0.244 0.000 1.645 138 c CB -1.708 40.947 42.510 0.243 0.000 2.221 138 c HN 0.957 nan 8.230 nan 0.000 0.528 139 L N 5.298 126.601 121.223 0.134 0.000 2.162 139 L HA 0.239 4.641 4.340 0.103 0.000 0.205 139 L C 2.355 179.263 176.870 0.064 0.000 1.086 139 L CA 1.287 56.169 54.840 0.071 0.000 0.778 139 L CB -0.749 41.336 42.059 0.042 0.000 0.928 139 L HN 1.023 nan 8.230 nan 0.000 0.446 140 G N -0.110 108.743 108.800 0.087 0.000 5.356 140 G HA2 -0.404 3.618 3.960 0.103 0.000 0.309 140 G HA3 -0.404 3.618 3.960 0.103 0.000 0.309 140 G C 0.493 175.417 174.900 0.040 0.000 1.451 140 G CA 0.217 45.356 45.100 0.065 0.000 0.978 140 G HN 0.351 nan 8.290 nan 0.000 0.771 141 N N 0.822 119.537 118.700 0.025 0.000 2.725 141 N HA -0.110 4.692 4.740 0.103 0.000 0.249 141 N C 1.765 177.283 175.510 0.012 0.000 1.103 141 N CA 2.682 55.739 53.050 0.012 0.000 0.707 141 N CB -1.579 36.910 38.487 0.002 0.000 1.043 141 N HN 2.532 nan 8.380 nan 0.000 0.553 142 G N -0.830 107.980 108.800 0.016 0.000 2.175 142 G HA2 -0.380 3.641 3.960 0.103 0.000 0.265 142 G HA3 -0.380 3.641 3.960 0.103 0.000 0.265 142 G C 0.536 175.447 174.900 0.019 0.000 0.979 142 G CA 1.128 46.237 45.100 0.015 0.000 0.663 142 G HN 0.568 nan 8.290 nan 0.000 0.533 143 K N -0.867 119.548 120.400 0.025 0.000 2.644 143 K HA 0.434 4.816 4.320 0.103 0.000 0.198 143 K C 1.385 178.018 176.600 0.054 0.000 1.113 143 K CA 0.079 56.383 56.287 0.029 0.000 1.073 143 K CB 0.907 33.416 32.500 0.014 0.000 0.811 143 K HN 1.205 nan 8.250 nan 0.000 0.508 144 G N 2.197 111.041 108.800 0.072 0.000 2.225 144 G HA2 -0.303 3.719 3.960 0.103 0.000 0.267 144 G HA3 -0.303 3.719 3.960 0.103 0.000 0.267 144 G C -0.317 174.714 174.900 0.218 0.000 1.024 144 G CA 0.350 45.529 45.100 0.132 0.000 0.784 144 G HN 0.415 nan 8.290 nan 0.000 0.507 145 E N -0.122 120.156 120.200 0.130 0.000 2.366 145 E HA 0.500 4.912 4.350 0.103 0.000 0.266 145 E C 0.698 177.405 176.600 0.180 0.000 1.051 145 E CA 0.008 56.441 56.400 0.056 0.000 0.884 145 E CB 0.726 30.405 29.700 -0.036 0.000 1.006 145 E HN 0.569 nan 8.360 nan 0.000 0.417 146 W N 0.386 121.723 121.300 0.061 0.000 3.118 146 W HA 0.528 5.250 4.660 0.102 0.000 0.328 146 W C -1.182 175.330 176.519 -0.011 0.000 1.239 146 W CA -0.992 56.385 57.345 0.053 0.000 1.176 146 W CB 0.673 30.256 29.460 0.206 0.000 1.433 146 W HN 0.512 nan 8.180 nan 0.000 0.562 147 T N -0.888 113.766 114.554 0.167 0.000 2.896 147 T HA 0.711 5.122 4.350 0.103 0.000 0.297 147 T C -1.007 173.729 174.700 0.061 0.000 1.108 147 T CA -0.367 61.755 62.100 0.038 0.000 1.004 147 T CB 1.655 70.494 68.868 -0.048 0.000 1.159 147 T HN 0.684 nan 8.240 nan 0.000 0.499 148 c N 1.449 120.082 118.600 0.054 0.000 2.707 148 c HA 0.962 5.593 4.570 0.103 0.000 0.313 148 c C -0.486 173.601 174.090 -0.006 0.000 1.209 148 c CA -1.001 55.316 56.329 -0.020 0.000 1.635 148 c CB 1.559 44.087 42.510 0.030 0.000 2.206 148 c HN 1.280 nan 8.230 nan 0.000 0.485 149 K N 0.408 120.791 120.400 -0.028 0.000 2.512 149 K HA 0.695 5.076 4.320 0.103 0.000 0.263 149 K C -3.420 173.193 176.600 0.022 0.000 0.966 149 K CA -1.439 54.847 56.287 -0.001 0.000 0.851 149 K CB 1.718 34.201 32.500 -0.028 0.000 1.395 149 K HN 0.234 nan 8.250 nan 0.000 0.440 150 P HA 0.209 nan 4.420 nan 0.000 0.275 150 P C -0.636 176.665 177.300 0.002 0.000 1.227 150 P CA -0.375 62.768 63.100 0.071 0.000 0.781 150 P CB 0.486 32.162 31.700 -0.041 0.000 0.906 151 I N 0.000 120.582 120.570 0.020 0.000 2.984 151 I HA 0.000 4.232 4.170 0.103 0.000 0.288 151 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 151 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494